5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H19BrN4O2S — CID 30483989

IUPAC5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(O)CC3)c(O)n2n1
InChIInChI=1S/C17H19BrN4O2S/c1-10-19-17-22(20-10)16(24)15(25-17)14(11-3-2-4-12(18)9-11)21-7-5-13(23)6-8-21/h2-4,9,13-14,23-24H,5-8H2,1H3/t14-/m1/s1
InChIKeyWUBUQECRZWESAL-CQSZACIVSA-N
MW423.34 g/mol
LogP3.11
Rot. Bonds3

About 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30483989) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30483989
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(O)CC3)c(O)n2n1
InChIInChI=1S/C17H19BrN4O2S/c1-10-19-17-22(20-10)16(24)15(25-17)14(11-3-2-4-12(18)9-11)21-7-5-13(23)6-8-21/h2-4,9,13-14,23-24H,5-8H2,1H3/t14-/m1/s1
InChIKeyWUBUQECRZWESAL-CQSZACIVSA-N
XLogP3.11
TPSA73.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807734
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482651
5-[(R)-(4-fluorophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105106
5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810300
5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807810
5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4087136
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[(R)-(4-ethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199382
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one
CID 110381983
5-[(4-bromophenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3686827
5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810524
2-methyl-5-[(3-methylphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807712

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30483989) is 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(O)CC3)c(O)n2n1.
What is the InChIKey of 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is WUBUQECRZWESAL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19BrN4O2S/c1-10-19-17-22(20-10)16(24)15(25-17)14(11-3-2-4-12(18)9-11)21-7-5-13(23)6-8-21/h2-4,9,13-14,23-24H,5-8H2,1H3/t14-/m1/s1.
What are the key properties of 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 423.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).